hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate

C21H29N3O5 — CID 166884746

IUPAChexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate
SMILESC=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-3-4-5-9-14-29-21(28)24-17(15(2)19(22)26)18(25)20(27)23-13-12-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-14H2,1H3,(H2,22,26)(H,23,27)(H,24,28)/t17-/m1/s1
InChIKeyYRVKMHYFWBXKEP-QGZVFWFLSA-N
MW403.48 g/mol
LogP1.63
Rot. Bonds13

About hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate

hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate (PubChem CID 166884746) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate
PubChem CID166884746
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namehexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate
SMILESC=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H29N3O5/c1-3-4-5-9-14-29-21(28)24-17(15(2)19(22)26)18(25)20(27)23-13-12-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-14H2,1H3,(H2,22,26)(H,23,27)(H,24,28)/t17-/m1/s1
InChIKeyYRVKMHYFWBXKEP-QGZVFWFLSA-N
XLogP1.63
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
hexyl N-[(3R)-2-carbamoyl-4-oxo-5-phenoxypent-1-en-3-yl]carbamate
CID 162387255
decyl N-(4-phenylbutyl)carbamate
CID 101211373
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977
butyl N-(5-phenylpentyl)carbamate
CID 69404409
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
hexyl N-[(E)-2-fluoro-5-phenylpent-2-enyl]carbamate
CID 162387549
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799

Frequently Asked Questions

What is the IUPAC name of hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate?
The IUPAC name of hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate (CID 166884746) is hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate.
What is the SMILES notation for hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate?
The canonical SMILES for hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate is C=C(C(N)=O)[C@@H](NC(=O)OCCCCCC)C(=O)C(=O)NCCc1ccccc1.
What is the InChIKey of hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate?
The InChIKey is YRVKMHYFWBXKEP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-4-5-9-14-29-21(28)24-17(15(2)19(22)26)18(25)20(27)23-13-12-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-14H2,1H3,(H2,22,26)(H,23,27)(H,24,28)/t17-/m1/s1.
What are the key properties of hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate?
hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 1.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(3R)-2-carbamoyl-4,5-dioxo-5-(2-phenylethylamino)pent-1-en-3-yl]carbamate is sourced from PubChem (CID 166884746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).